(1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol

Details

• Internal ID: b9ba8e58-f9a0-45d6-9e83-483c0cdab75a
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: (1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol
• SMILES (Canonical): CC=C1CN2CCC3=C(C2CC1C4C(C5C6CC7C8(C5N(C4O)C9=CC=CC=C98)CCN7CC6=CC)O)NC1=CC=CC=C31
• SMILES (Isomeric): C/C=C\1/CN2CCC3=C([C@@H]2C[C@H]1[C@H]4[C@@H]([C@@H]5[C@H]\6C[C@H]7[C@@]8([C@H]5N([C@H]4O)C9=CC=CC=C98)CCN7C/C6=C\C)O)NC1=CC=CC=C31
• InChI: InChI=1S/C38H44N4O2/c1-3-21-19-40-15-13-24-23-9-5-7-11-28(23)39-34(24)30(40)17-25(21)33-35(43)32-26-18-31-38(14-16-41(31)20-22(26)4-2)27-10-6-8-12-29(27)42(36(32)38)37(33)44/h3-12,25-26,30-33,35-37,39,43-44H,13-20H2,1-2H3/b21-3-,22-4+/t25-,26+,30+,31+,32+,33+,35-,36+,37+,38-/m1/s1
• InChI Key: OCNLRIDMQGNENK-BJTWJGATSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₄N₄O₂
• Molecular Weight: 588.80 g/mol
• Exact Mass: 588.34642666 g/mol
• Topological Polar Surface Area (TPSA): 66.00 Ų
• XlogP: 4.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.81%	96.09%
CHEMBL240	Q12809	HERG	97.91%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.54%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.96%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.55%	94.45%
CHEMBL4302	P08183	P-glycoprotein 1	94.03%	92.98%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.00%	97.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.33%	88.56%
CHEMBL2535	P11166	Glucose transporter	88.49%	98.75%
CHEMBL217	P14416	Dopamine D2 receptor	88.15%	95.62%
CHEMBL2581	P07339	Cathepsin D	86.99%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.35%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.18%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.31%	94.62%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.32%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.04%	95.89%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	83.52%	95.48%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	83.50%	90.71%
CHEMBL5028	O14672	ADAM10	83.09%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.28%	99.23%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.68%	95.69%

Plants that contains it

• Strychnos matopensis

Cross-Links

• PubChem: 101426273
• LOTUS: LTS0147272
• wikiData: Q105189469